Nonadecanedioic acid

Introduction

CAS No. :	6250-70-0	MDL No. :	MFCD00039536
Formula :	C19H36O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFAWYXIHOVRGHQ-UHFFFAOYSA-N
M.W :	328.49	Pubchem ID :	12572015
Synonyms :	1,17-Heptadecanedicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	18
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.99
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	6.99
Log Po/w (WLOGP) :	5.79
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	5.59
Consensus Log Po/w :	5.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00266 mg/ml ; 0.00000809 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.37
Solubility :	0.0000014 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.48
Solubility :	0.00108 mg/ml ; 0.00000329 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P302+P352+P332+P313+P362+P364-P280-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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